(3R,4S,5S)-4,5-bis(acetyloxy)-2-(4-ethylphenoxy)-6-(iodomethyl)oxan-3-yl acetate

• ChemBase编号: 188089
• 分子式: C20H25IO8
• 平均质量: 520.31217
• 单一同位素质量: 520.05941576
• SMILES: [C@H]1([C@H]([C@@H](C(OC1Oc1ccc(cc1)CC)CI)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: ICC1OC(Oc2ccc(cc2)CC)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H25IO8/c1-5-14-6-8-15(9-7-14)28-20-19(27-13(4)24)18(26-12(3)23)17(25-11(2)22)16(10-21)29-20/h6-9,16-20H,5,10H2,1-4H3/t16?,17-,18+,19-,20?/m1/s1
• InChIKey: KRZYBMJVFWZNJJ-FNNTYFIOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5S)-4,5-bis(acetyloxy)-2-(4-ethylphenoxy)-6-(iodomethyl)oxan-3-yl acetate
• IUPAC传统名: (3R,4S,5S)-4,5-bis(acetyloxy)-2-(4-ethylphenoxy)-6-(iodomethyl)oxan-3-yl acetate

登记号

• PubChem SID: 164243999
• PubChem CID: 16396965

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.497436
• LogD (pH = 7.4): 3.497436
• Log P: 3.497436
• 摩尔折射率: 108.7172 cm^3
• 极化性: 44.195282 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds